Ab initio potential energy surface and bound states of the Xe–CO complex

The first two-dimensional potential energy surface for the Xe-CO van der Waals interaction is calculated by the single and double excitation coupled-cluster theory with noniterative treatment of triple excitations. Mixed basis sets, aug-cc-pVQZ for the C and O atoms, and aug-cc-pVQZ-PP for the Xe atom, with an additional (3s3p2d2f1g) set of midbond functions, are used. Our potential energy surface has a single, nearly T-shaped minimum of -131.87 cm(-1) at R(e)=7.80a(0) and theta(e)=102.5 degrees. Based on the potential, the bound state energies are calculated for seven isotopomers of the Xe-(12)C(16)O complex, seven isotopomers of the Xe-(13)C(16)O complex, and three isotopomers of the Xe-(13)C(18)O complex. Compared with available experimental data, the predicted transition frequencies and spectroscopic constants are in good agreement with the experimental results.